Geometry & MOs

Info

ID:	63066
PubChem CID:	26744181
Reduced:	N3O3C17H22 (1)
Stoich.:	A3B3C17D22 (1)
Weight, g/mol:	436.148416
ΔH_f, kcal/mol:	-9.35
Dipole, Da:	3.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.908442
Charge, e:	1

Chem-info

IUPAC name:

(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-1-ium-3-ol

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NOC(=N2)[C@@H]3C[C@H](C[NH+]3CC4CC4)O

DOS

IR

Vibrations